CID 466878

Ethyl 3-acetyl-4-cyano-4h-pyridine-1-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₃

SMILES

CCOC(=O)N1C=CC(C(=C1)C(=O)C)C#N

InChI

InChI=1S/C11H12N2O3/c1-3-16-11(15)13-5-4-9(6-12)10(7-13)8(2)14/h4-5,7,9H,3H2,1-2H3

InChIKey

BLPXVZUMBKBSIK-UHFFFAOYSA-N

Compound name

ethyl 3-acetyl-4-cyano-4H-pyridine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 220.0848 Da
Monoisotopic Mass: 0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	221.092076	146.2
[M+Na]+	243.074018	155.4
[M-H]-	219.077524	148.1
[M+NH4]+	238.118623	161.6
[M+K]+	259.047958	153.7
[M+H-H2O]+	203.082060	133.0
[M+HCOO]-	265.083001	163.2
[M+CH3COO]-	279.098651	200.1
[M+Na-2H]-	241.059466	148.6
[M]+	220.08425142	142.8
[M]-	220.08534858	142.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.